3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea

C10H13ClN2S — CID 3034465

IUPAC3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(C)C
InChIInChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
InChIKeyIBZZDPVVVSNQOY-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.91
Rot. Bonds1

About 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea

3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea (PubChem CID 3034465) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea
PubChem CID3034465
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(C)C
InChIInChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
InChIKeyIBZZDPVVVSNQOY-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
N-(3-Chloro-2-methylphenyl)thiourea
CID 2757700
2(1H)-Pyrimidinethione, 1-(p-chlorophenyl)-3,4-dihydro-4,4,6-trimethyl-
CID 686413
1,1-Dimethyl-3-(ortho-tolyl)-2-thiourea
CID 4071901
3-(4-Chloro-2-methylphenyl)-1,1-dibutylurea
CID 4347087
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
1-(4-Chloro-2-methylphenyl)-3-cyclopentylthiourea
CID 799832
1-(3-Chloro-2-methylphenyl)-3-cyclopentylthiourea
CID 799887
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea (CID 3034465) is 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea is Cc1cc(Cl)ccc1NC(=S)N(C)C.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea?
The InChIKey is IBZZDPVVVSNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14).
What are the key properties of 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea?
3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea has a molecular weight of 228.75 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 3034465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).